GENERAL INFO

Title: 000002313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -952.042022470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6661 -1.1425 1.0165 3.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1117 -113.9734 -117.5999 12.1780 -2.9578 1.0111

JOB |

Energies

Energy Value Units
SCF Done: -952.042018666 Eh
Zero-point correction 0.267577 Eh
Thermal correction to Energy 0.285668 Eh
Thermal correction to Enthalpy 0.286613 Eh
Thermal correction to Gibbs Free Energy 0.215448 Eh
Sum of electronic and zero-point Energies -951.774441 Eh
Sum of electronic and thermal Energies -951.756350 Eh
Sum of electronic and thermal Enthalpies -951.755406 Eh
Sum of electronic and thermal Free Energies -951.826571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5557 -1.4250 -0.9399 3.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0224 -115.8637 -117.3160 -12.0763 -0.5583 -2.1530

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